2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

C32H40F5N7O2 — CID 175081734

About 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 175081734) has the molecular formula C32H40F5N7O2 and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 175081734
• Molecular Formula: C32H40F5N7O2
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.32
• IUPAC Name: 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• SMILES: Cc1cc(N)c(F)c([C@H]2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)C(C)F)[C@H](CC#N)C4)c3C[C@@H]2C)c1C(F)(F)F
• InChI: InChI=1S/C32H40F5N7O2/c1-17-12-23-25(14-22(17)26-27(32(35,36)37)18(2)13-24(39)28(26)34)40-31(46-16-21-6-5-9-42(21)4)41-29(23)43-10-11-44(30(45)19(3)33)20(15-43)7-8-38/h13,17,19-22H,5-7,9-12,14-16,39H2,1-4H3/t17-,19?,20+,21-,22-/m0/s1
• InChIKey: POZLZNMPLOENCT-CWAZOJPOSA-N
• XLogP: 4.81
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (CID 175081734) is 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is Cc1cc(N)c(F)c([C@H]2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)C(C)F)[C@H](CC#N)C4)c3C[C@@H]2C)c1C(F)(F)F.

What is the InChIKey of 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is POZLZNMPLOENCT-CWAZOJPOSA-N. The full InChI is InChI=1S/C32H40F5N7O2/c1-17-12-23-25(14-22(17)26-27(32(35,36)37)18(2)13-24(39)28(26)34)40-31(46-16-21-6-5-9-42(21)4)41-29(23)43-10-11-44(30(45)19(3)33)20(15-43)7-8-38/h13,17,19-22H,5-7,9-12,14-16,39H2,1-4H3/t17-,19?,20+,21-,22-/m0/s1.

What are the key properties of 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 649.71 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175081734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).